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Cyclopentadiene

Good results and nice diagram (even if it is from Wikipedia). Well done, but including a diagram from Wikipedia is not quite enough, you need to discuss its features in the text.

Taxol

The heading of the table says "Hydrogenation of Cyclopentadiene Dimer"? You report one chair for 9 and 10, and mention twist boats are higher. But there is ANOTHER chair that could exist (and in fact one of them turns out lower). Dod you check this? You could check the hyperstable alkenes by hydrogenating them and comparing the energy chance with a standard non hyperstable alkene such as cyclohexene.

NMR

17 seems to be a chair (but which is the lowest?) but your 18 is a boat? In fact the instructions say you should calculate ONLY ONE of these. You do not get extra marks for doing both!

"Corrected value for atom 9 is calculated by using the equation δcorr = 0.96δcalc + 12.2." But this equation applies to esters. You only have a ketone. So it does not apply. "Therefore no conclusion can be drawn regarding which set of data is correct" Perhaps your conformations are the issue, another alternative chair might have given better results.

== Epoxides"

Crystal analysis

"In the contrary, another C-O bond is lengthened because of the extra electron density on the σ* orbital. " Not sure what that means. A sigma* orbital is empty and has no density therefore! But you identified the relevant effects.

NMR

You quote one lit source; are there not several? In which case you should discuss them.

rotations

Good results here. There is no real need however to calculate BOTH enantiomers, since you know they are identical in all properties other than rotation, which is precisely equal but opposite. You do not need to prove this using a calculation. How did you calculate the ee from K?

NCI and QTAIM

"There are large green areas between the oxygen atom (in colour pink) of active catalyst and substrate molecule, indicating a strong interaction between them, which is a origin of stereoselectivity." is a little too vague. Could you add a bit more detail to this general statement. For example, how large is large? How could this be quantified?

New candidate

Good suggestion, and you have looked it up in Aldrich.

Overall, pretty good. Your discussion is mostly good, but a little more of your thoughts would help.